![CAS 314042-00-7 ethyl 2-(3-benzoylthioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/314042-00-7.gif)
CAS RN: 314042-00-7
ethyl 2-(3-benzoylthioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250211 | 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS314042-00-7
- Purity/Analytical Methods: >99.0%
314042-00-7 / ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
Basic Information
CAS
314042-00-7
Multi CAS
No
Molecular Formula
C20H22N2O4S2
Molecular Weight
418.500000
Exact Mass
418.102100
InChI
InChI=1S/C20H22N2O4S2/c1-4-25-18(24)15-13-10-20(2,3)26-11-14(13)28-17(15)22-19(27)21-16(23)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23,27)
InChIKey
JDASTVRHVYWPRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
112.98
TPSA
76.66
LogP / Solubility
WLOGP
3.9
MLOGP
3.46
XLogP3
4.1
Consensus LogP
3.82
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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